Electronic structure and chemical potential of small jellium clusters at nonzero temperatures

Kurkina, L. I.; Farberovich, O. V.

doi:10.1016/0038-1098(95)00746-6

Cited by 4 publications

(1 citation statement)

References 19 publications

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“…Calculations show that the temperature gradient of the chemical potential can be both positive and negative, and at some temperatures it can change sign. Similar behaviour µ(N 0 , T ) for magic clusters Na N0 has been reported in [13].…”

Section: Structure In the Absence Of Bias Voltagesupporting

confidence: 86%

Effects of charging and tunnelling in a structure based on magic and non-magic metal clusters

Погосов¹,

Vasyutin²

2006

Nanotechnology

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The effects of charging and single-electron tunnelling in a metal cluster structure are investigated theoretically. In the framework of the particle-in-a-box model for spherical and disc-shaped gold clusters, the electron spectrum and the temperature dependence of the electron chemical potential are calculated. The difference between the electron chemical potentials of massive electrodes and islands leads to the noticeable charging of the electrode. We show that the effective residual charge is equal to the non-integer value of the elementary charge e and depends on the shape of the cluster. The equations for the analysis of the current-voltage characteristic are used under the conditions of conservation of the total energy of the structure, taking into account the contact potential difference. Restrictions associated with the Coulomb instability of a cluster are introduced into the theory in a simple way. It is shown that the critical charge of the cluster in an open electron system is close to the effective residual charge. For single-electron molecular transistors based on small gold clusters the current gap and its voltage asymmetry are computed. We demonstrate that the current gap exhibits non-monotonic size dependences which are related to the quantization of the electron spectrum and the Coulomb blockade.

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Section: Structure In the Absence Of Bias Voltagesupporting

confidence: 86%

Effects of charging and tunnelling in a structure based on magic and non-magic metal clusters

Погосов¹,

Vasyutin²

2006

Nanotechnology

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Electrostatic interaction schemes for evaluating the polarizability of silicon clusters

Guillaume¹,

Champagne²,

Bégué³

et al. 2009

The Journal of Chemical Physics

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Electrostatic interaction schemes have been applied to predict the evolution of the polarizability in Si(n) clusters of increasing size (n=3-19). Both on-site polarization and charge transfer effects have been included in the interaction scheme, of which the values have been compared to B3LYP/6-311G(*) and other first principles results. To reproduce the pattern of the variation of the B3LYP average polarizability per Si atom as a function of the cluster size, the atomic polarizability employed in the interaction scheme should amount to roughly 80% of the bulk atomic polarizability. However, this results in a systematic underestimation of the polarizability per Si atom by about 25%, whereas increasing the atomic polarizability value leads to excessive variations of the polarizability per Si with the cluster size. An improved agreement is obtained when incorporating a charge transfer contribution, at least for sufficiently large clusters, substantiating the fact that in large clusters electrostatic effects are dominant over quantum effects. This charge transfer atomic polarizability term has been modeled by a simple function, which evolves linearly with the difference of Cartesian coordinates between the atom and the center of mass and that has been verified using B3LYP/6-311G(*) calculations. In the case of the prediction of the polarizability anisotropy, a similar atomic polarizability corresponding to 80% of the bulk atomic polarizability has been shown suitable to reproduce the B3LYP results, whereas inclusion of charge transfer effects can slightly improve the agreement, provided the amount of charge transfer increases with the size of the cluster.

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Calculating the I-V characteristic of a single-electron diode

Погосов

Vasyutin

2007

Russ Microelectron

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Electronic structure and chemical potential of small jellium clusters at nonzero temperatures

Cited by 4 publications

References 19 publications

Effects of charging and tunnelling in a structure based on magic and non-magic metal clusters

Effects of charging and tunnelling in a structure based on magic and non-magic metal clusters

Electrostatic interaction schemes for evaluating the polarizability of silicon clusters

Calculating the I-V characteristic of a single-electron diode

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